Theoretical investigation of the chemical structure and vibrational signature at the aluminum-polythiophene interface

V. Parente*, G. Pourtois, R. Lazzaroni, Jean-Luc Bredas

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

7 Scopus citations

Abstract

We investigate theoretically the chemical structure and vibrational properties of the interface between aluminum and polythiophene, taken as a prototype conjugated polymer, considering both the deposition of the metal on a polymer substrate and the adsorption of the polymer on the metal surface. We perform quantum-mechanical calculations to determine the geometric and electronic structure and vibrational frequencies in a series of molecular model systems for the Al-polythiophene interfaces.

Original languageEnglish (US)
Pages (from-to)1031-1034
Number of pages4
JournalSynthetic Metals
Volume85
Issue number1-3
StatePublished - Mar 15 1997

Keywords

  • Density functional calculations
  • Models of surface and interface chemistry and physics

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry

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